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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

Mixed-precision finite element kernels

Mixed-precision finite element kernels and assembly: Rounding error analysis and hardware acceleration

SHMT: The Simultaneous and Heterogenous Multithreading project

General-Purpose Computing on Tensor Processors

EnergyUCB-Bandit

Online Energy Optimization in GPUs: A Multi-Armed Bandit Approach

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

Faial: finds bugs in CUDA kernels

Sound and Partially-Complete Static Analysis of Data-Races in GPU Programs

Effects of OpenCL-Based Parallelization Methods on Explicit Numerical Methods to Solve the Heat Equation

Effects of OpenCL-Based Parallelization Methods on Explicit Numerical Methods to Solve the Heat Equation

Intel® SHMEM: Device initiated shared memory based communication library

Intel(R) SHMEM: GPU-initiated OpenSHMEM using SYCL

miniLB: Lattice Botlzmann miniapp w/SYCL

miniLB: A Performance Portability Study of Lattice-Boltzmann Simulations

AFOCL

Bitstream Database-Driven FPGA Programming Flow Based on Standard OpenCL

2domination

HPC acceleration of large (min, +) matrix products to compute domination-type parameters in graphs

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